3-fluoro-4-propan-2-yloxybenzenesulfonic acid

C9H11FO4S — CID 82475780

IUPAC3-fluoro-4-propan-2-yloxybenzenesulfonic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)O)cc1F
InChIInChI=1S/C9H11FO4S/c1-6(2)14-9-4-3-7(5-8(9)10)15(11,12)13/h3-6H,1-2H3,(H,11,12,13)
InChIKeyKYLPOWQDUONZQX-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.86
Rot. Bonds3

About 3-fluoro-4-propan-2-yloxybenzenesulfonic acid

3-fluoro-4-propan-2-yloxybenzenesulfonic acid (PubChem CID 82475780) has the molecular formula C9H11FO4S and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-fluoro-4-propan-2-yloxybenzenesulfonic acid.

Molecular Properties

Compound Name3-fluoro-4-propan-2-yloxybenzenesulfonic acid
PubChem CID82475780
Molecular FormulaC9H11FO4S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name3-fluoro-4-propan-2-yloxybenzenesulfonic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)O)cc1F
InChIInChI=1S/C9H11FO4S/c1-6(2)14-9-4-3-7(5-8(9)10)15(11,12)13/h3-6H,1-2H3,(H,11,12,13)
InChIKeyKYLPOWQDUONZQX-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
4-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylmorpholine
CID 110758210
4-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758217
3-fluoro-N-(4-methoxyphenyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758244
1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole
CID 110758239
3-fluoro-N-(3-methoxypropyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758209
3-fluoro-N-(2-methoxyphenyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758242
3-fluoro-4-propan-2-yloxy-N-pyridin-2-ylbenzenesulfonamide
CID 110758249
(3-fluoro-4-propan-2-yloxyphenyl)methanol
CID 28945931
N-(3-fluoro-4-propan-2-yloxyphenyl)ethanesulfonamide
CID 110777486
2-amino-1-(3-fluoro-4-propan-2-yloxyphenyl)propan-1-one
CID 82287555
(2R)-2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]-3-methylbutanoic acid
CID 120606796

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propan-2-yloxybenzenesulfonic acid?
The IUPAC name of 3-fluoro-4-propan-2-yloxybenzenesulfonic acid (CID 82475780) is 3-fluoro-4-propan-2-yloxybenzenesulfonic acid.
What is the SMILES notation for 3-fluoro-4-propan-2-yloxybenzenesulfonic acid?
The canonical SMILES for 3-fluoro-4-propan-2-yloxybenzenesulfonic acid is CC(C)Oc1ccc(S(=O)(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-propan-2-yloxybenzenesulfonic acid?
The InChIKey is KYLPOWQDUONZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO4S/c1-6(2)14-9-4-3-7(5-8(9)10)15(11,12)13/h3-6H,1-2H3,(H,11,12,13).
What are the key properties of 3-fluoro-4-propan-2-yloxybenzenesulfonic acid?
3-fluoro-4-propan-2-yloxybenzenesulfonic acid has a molecular weight of 234.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-propan-2-yloxybenzenesulfonic acid is sourced from PubChem (CID 82475780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).